2,6-dimethyl-N-prop-2-ynyl-4-[[3-[5-(trifluoromethyl)-2H-pyrrol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]benzamide

C24H20F3N5O — CID 168822729

IUPAC2,6-dimethyl-N-prop-2-ynyl-4-[[3-[5-(trifluoromethyl)-2H-pyrrol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]benzamide
SMILESC#CCNC(=O)c1c(C)cc(Cc2nccn3c(C4=CCN=C4C(F)(F)F)cnc23)cc1C
InChIInChI=1S/C24H20F3N5O/c1-4-6-30-23(33)20-14(2)10-16(11-15(20)3)12-18-22-31-13-19(32(22)9-8-28-18)17-5-7-29-21(17)24(25,26)27/h1,5,8-11,13H,6-7,12H2,2-3H3,(H,30,33)
InChIKeyWBVYYBZXDZWDAQ-UHFFFAOYSA-N
MW451.45 g/mol
LogP3.70
Rot. Bonds5

About 2,6-dimethyl-N-prop-2-ynyl-4-[[3-[5-(trifluoromethyl)-2H-pyrrol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]benzamide

2,6-dimethyl-N-prop-2-ynyl-4-[[3-[5-(trifluoromethyl)-2H-pyrrol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]benzamide (PubChem CID 168822729) has the molecular formula C24H20F3N5O and a molecular weight of 451.45 g/mol. Its IUPAC name is 2,6-dimethyl-N-prop-2-ynyl-4-[[3-[5-(trifluoromethyl)-2H-pyrrol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]benzamide.

Molecular Properties

Compound Name2,6-dimethyl-N-prop-2-ynyl-4-[[3-[5-(trifluoromethyl)-2H-pyrrol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]benzamide
PubChem CID168822729
Molecular FormulaC24H20F3N5O
Molecular Weight451.45 g/mol
Exact Mass451.16
IUPAC Name2,6-dimethyl-N-prop-2-ynyl-4-[[3-[5-(trifluoromethyl)-2H-pyrrol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]benzamide
SMILESC#CCNC(=O)c1c(C)cc(Cc2nccn3c(C4=CCN=C4C(F)(F)F)cnc23)cc1C
InChIInChI=1S/C24H20F3N5O/c1-4-6-30-23(33)20-14(2)10-16(11-15(20)3)12-18-22-31-13-19(32(22)9-8-28-18)17-5-7-29-21(17)24(25,26)27/h1,5,8-11,13H,6-7,12H2,2-3H3,(H,30,33)
InChIKeyWBVYYBZXDZWDAQ-UHFFFAOYSA-N
XLogP3.70
TPSA71.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.45
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-[4-[2-methyl-4-[[3-[5-(trifluoromethyl)-2H-pyrrol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]benzoyl]piperazin-1-yl]propan-1-one
CID 168822234
1-[4-[2-methyl-4-[[3-[5-(trifluoromethyl)-2H-pyrrol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]benzoyl]piperazin-1-yl]hexan-1-one
CID 168822678
1-[(1S,3S)-3-methylcyclopentyl]-2-[4-[2-[2-methyl-4-[[3-[5-(trifluoromethyl)-2H-pyrrol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]phenyl]-2-oxoethyl]cyclohexyl]ethanone
CID 168822475
1-[(1S,3S)-3-methylcyclopentyl]-2-[3-[2-[2-methyl-4-[[3-[5-(trifluoromethyl)-2H-pyrrol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]phenyl]-2-oxoethyl]cyclobutyl]ethanone
CID 168822328
(4-ethylcyclohexyl)-[2-ethyl-4-[[3-[5-(trifluoromethyl)-2H-pyrrol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]phenyl]methanone
CID 168822465
(3S)-1-[2-ethyl-4-[[3-[5-(trifluoromethyl)-2H-pyrrol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]phenyl]-3-methylpentan-1-one
CID 168822727
3-cyclobutyl-1-[4-[2-methyl-4-[[3-[5-(trifluoromethyl)-2H-pyrrol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]benzoyl]piperazin-1-yl]propan-1-one
CID 168822790
2-[(1R,2S)-2-methylcyclopentyl]-1-[4-[2-methyl-4-[[3-[5-(trifluoromethyl)-2H-pyrrol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]benzoyl]piperazin-1-yl]ethanone
CID 168822863
[2,6-dimethyl-4-[[3-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]phenyl]-piperidin-1-ylmethanone
CID 168822570
2-methyl-N-[3-(3-methylcyclobutyl)-2-oxopropyl]-4-[[3-[5-(trifluoromethyl)-2H-pyrrol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide
CID 168822239
2-methyl-1-[2-methyl-4-[[3-[5-(trifluoromethyl)-2H-pyrrol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]propan-1-one
CID 168822673
2-[(1S,3S)-3-methylcyclopentyl]-1-[2-methyl-4-[[3-[5-(trifluoromethyl)-2H-pyrrol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]ethanone
CID 168822602

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-N-prop-2-ynyl-4-[[3-[5-(trifluoromethyl)-2H-pyrrol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]benzamide?
The IUPAC name of 2,6-dimethyl-N-prop-2-ynyl-4-[[3-[5-(trifluoromethyl)-2H-pyrrol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]benzamide (CID 168822729) is 2,6-dimethyl-N-prop-2-ynyl-4-[[3-[5-(trifluoromethyl)-2H-pyrrol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]benzamide.
What is the SMILES notation for 2,6-dimethyl-N-prop-2-ynyl-4-[[3-[5-(trifluoromethyl)-2H-pyrrol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]benzamide?
The canonical SMILES for 2,6-dimethyl-N-prop-2-ynyl-4-[[3-[5-(trifluoromethyl)-2H-pyrrol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]benzamide is C#CCNC(=O)c1c(C)cc(Cc2nccn3c(C4=CCN=C4C(F)(F)F)cnc23)cc1C.
What is the InChIKey of 2,6-dimethyl-N-prop-2-ynyl-4-[[3-[5-(trifluoromethyl)-2H-pyrrol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]benzamide?
The InChIKey is WBVYYBZXDZWDAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N5O/c1-4-6-30-23(33)20-14(2)10-16(11-15(20)3)12-18-22-31-13-19(32(22)9-8-28-18)17-5-7-29-21(17)24(25,26)27/h1,5,8-11,13H,6-7,12H2,2-3H3,(H,30,33).
What are the key properties of 2,6-dimethyl-N-prop-2-ynyl-4-[[3-[5-(trifluoromethyl)-2H-pyrrol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]benzamide?
2,6-dimethyl-N-prop-2-ynyl-4-[[3-[5-(trifluoromethyl)-2H-pyrrol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]benzamide has a molecular weight of 451.45 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-N-prop-2-ynyl-4-[[3-[5-(trifluoromethyl)-2H-pyrrol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]benzamide is sourced from PubChem (CID 168822729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).